(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid

C12H18N2O2S — CID 106443701

IUPAC(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
SMILESCc1cccnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8-5-4-6-14-9(8)7-17-12(2,3)10(13)11(15)16/h4-6,10H,7,13H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyJBHXHUMRGACOKY-JTQLQIEISA-N
MW254.35 g/mol
LogP1.81
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid

(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 106443701) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID106443701
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
SMILESCc1cccnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8-5-4-6-14-9(8)7-17-12(2,3)10(13)11(15)16/h4-6,10H,7,13H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyJBHXHUMRGACOKY-JTQLQIEISA-N
XLogP1.81
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443279
S-[(3-methyl-2-pyridinyl)methyl] propanethioate
CID 14109335
2-amino-3,3-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]butanamide
CID 76989507
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443407
(2R)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442603
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
2-amino-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 63306534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid (CID 106443701) is (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid is Cc1cccnc1CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is JBHXHUMRGACOKY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-5-4-6-14-9(8)7-17-12(2,3)10(13)11(15)16/h4-6,10H,7,13H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106443701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).